[
  {
    "molid": "mol24414",
    "smiles": "OCC(CO)(CO)NCCCNC(CO)(CO)CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCC(CO)(CO)NCCCNC(CO)(CO)CO",
        "std_free_energy": -3.2952775955200195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCC(CO)(CO)NCCC[NH2+]C(CO)(CO)CO",
        "std_free_energy": -8.170857429504395,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OCC(CO)(CO)[NH2+]CCC[NH2+]C(CO)(CO)CO",
        "std_free_energy": -8.159632682800293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]